#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006292.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2006292 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 874 _journal_page_last 876 _publ_section_title ; Bis[N-(2,6-diisopropylphenyl)amido][N-(2,6-diisopropylphenyl)imido] bis(pyridine-N)zirconium ; loop_ _publ_author_name 'Blake, Alexander J.' 'Nikonov, Georgii I.' 'Mountford, Philip' _chemical_formula_moiety ' [Zr(C12 H17 N)(C12 H18 N)2 (C5 H5 N)2]' _chemical_formula_sum ' C46 H63 Zr1 N5 ' _chemical_formula_weight 777.23 _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' _cell_length_a 13.301(2) _cell_length_b 32.674(6) _cell_length_c 20.381(5) _cell_angle_alpha 90.000 _cell_angle_beta 91.29(2) _cell_angle_gamma 90.000 _cell_volume 8855(3) _cell_formula_units_Z 8 _cell_measurement_temperature 210.0(2) _exptl_crystal_density_diffrn 1.166 _diffrn_ambient_temperature 210.0(2) _refine_ls_R_factor_obs .0987 _refine_ls_wR_factor_obs .0981 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Zr1 1.23377(4) .67855(2) .73249(3) .0356 Uani 1.0000 N1 1.1436(4) .6596(2) .7935(2) .0418 Uani 1.0000 N3 1.1726(4) .7108(2) .6497(3) .0448 Uani 1.0000 N2 1.3739(4) .6607(2) .7760(3) .0484 Uani 1.0000 N4 1.2661(4) .7468(2) .7744(3) .0413 Uani 1.0000 N5 1.2468(4) .6199(2) .6631(2) .0345 Uani 1.0000 C1 1.0667(5) .6474(2) .8339(3) .0444 Uani 1.0000 C2 1.0319(5) .6065(2) .8341(3) .0448 Uani 1.0000 C3 .9465(6) .5966(2) .8703(4) .0626 Uani 1.0000 C4 .8969(6) .6266(3) .9054(4) .0666 Uani 1.0000 C5 .9338(6) .6658(3) .9083(4) .0596 Uani 1.0000 C6 1.0180(5) .6767(2) .8734(4) .0566 Uani 1.0000 C7 1.0906(5) .5747(2) .8001(4) .0566 Uani 1.0000 C8 1.0327(7) .5339(2) .7870(4) .0781 Uani 1.0000 C9 1.1859(6) .5649(3) .8383(4) .0738 Uani 1.0000 C10 1.0594(6) .7193(2) .8779(4) .0600 Uani 1.0000 C11 1.1474(7) .7215(3) .9231(5) .0853 Uani 1.0000 C12 .9849(7) .7525(2) .8949(5) .0817 Uani 1.0000 C21 1.4780(4) .6688(2) .7846(3) .0351 Uani 1.0000 C22 1.5334(5) .6507(2) .8364(3) .0420 Uani 1.0000 C23 1.6335(5) .6619(2) .8444(4) .0536 Uani 1.0000 C24 1.6807(5) .6882(2) .8036(4) .0547 Uani 1.0000 C25 1.6285(6) .7035(2) .7503(4) .0521 Uani 1.0000 C26 1.5274(5) .6944(2) .7394(4) .0475 Uani 1.0000 C27 1.4848(6) .6200(3) .8814(4) .0613 Uani 1.0000 C28 1.4192(6) .6408(3) .9313(4) .0723 Uani 1.0000 C29 1.5570(7) .5898(3) .9151(5) .0964 Uani 1.0000 C30 1.4719(6) .7098(2) .6772(4) .0541 Uani 1.0000 C31 1.5040(9) .7516(3) .6554(5) .1025 Uani 1.0000 C32 1.4748(7) .6784(3) .6215(4) .0787 Uani 1.0000 C41 1.0938(5) .7202(2) .6053(3) .0379 Uani 1.0000 C42 1.1085(6) .7525(2) .5596(4) .0522 Uani 1.0000 C43 1.0323(7) .7600(2) .5129(4) .0613 Uani 1.0000 C44 .9432(7) .7381(3) .5128(4) .0582 Uani 1.0000 C45 .9299(5) .7086(2) .5600(4) .0524 Uani 1.0000 C46 1.0027(5) .6986(2) .6053(3) .0416 Uani 1.0000 C47 1.1984(7) .7803(3) .5629(5) .0781 Uani 1.0000 C48 1.1841(9) .8244(3) .5511(6) .1257 Uani 1.0000 C49 1.2777(8) .7634(3) .5234(6) .1165 Uani 1.0000 C50 .9811(5) .6677(2) .6585(3) .0438 Uani 1.0000 C51 .9195(6) .6877(3) .7114(4) .0682 Uani 1.0000 C52 .9283(6) .6299(2) .6340(4) .0708 Uani 1.0000 C61 1.3446(5) .7556(2) .8156(3) .0491 Uani 1.0000 C62 1.3642(6) .7941(3) .8387(4) .0617 Uani 1.0000 C63 1.3041(7) .8260(3) .8209(4) .0699 Uani 1.0000 C64 1.2231(7) .8180(2) .7802(4) .0671 Uani 1.0000 C65 1.2063(6) .7786(2) .7583(4) .0564 Uani 1.0000 C71 1.2941(5) .5862(2) .6834(3) .0437 Uani 1.0000 C72 1.3016(5) .5502(2) .6478(4) .0484 Uani 1.0000 C73 1.2594(5) .5495(2) .5862(3) .0463 Uani 1.0000 C74 1.2117(5) .5839(2) .5622(3) .0434 Uani 1.0000 C75 1.2063(5) .6175(2) .6016(3) .0389 Uani 1.0000 H2 1.2255(4) .7276(2) .6367(3) .0583 Uiso 1.0000 H3 1.3615(4) .6374(2) .8014(3) .0550 Uiso 1.0000 H31 .9218(6) .5690(2) .8706(4) .0834 Uiso 1.0000 H41 .8362(6) .6200(3) .9277(4) .0855 Uiso 1.0000 H51 .8998(6) .6858(3) .9343(4) .0851 Uiso 1.0000 H71 1.1048(5) .5873(2) .7589(4) .0795 Uiso 1.0000 H81 1.0735(7) .5148(2) .7637(4) .1094 Uiso 1.0000 H82 1.0158(7) .5226(2) .8288(4) .1094 Uiso 1.0000 H83 .9721(7) .5393(2) .7619(4) .1094 Uiso 1.0000 H91 1.2248(6) .5449(3) .8154(4) .0956 Uiso 1.0000 H92 1.2249(6) .5894(3) .8443(4) .0956 Uiso 1.0000 H93 1.1681(6) .5541(3) .8803(4) .0956 Uiso 1.0000 H101 1.0837(6) .7254(2) .8350(4) .0918 Uiso 1.0000 H111 1.1740(7) .7489(3) .9245(5) .1128 Uiso 1.0000 H112 1.1264(7) .7138(3) .9660(5) .1128 Uiso 1.0000 H113 1.1984(7) .7030(3) .9087(5) .1128 Uiso 1.0000 H121 1.0177(7) .7787(2) .8966(5) .1115 Uiso 1.0000 H122 .9568(7) .7466(2) .9369(5) .1115 Uiso 1.0000 H123 .9321(7) .7531(2) .8620(5) .1115 Uiso 1.0000 H231 1.6712(5) .6505(2) .8808(4) .0671 Uiso 1.0000 H241 1.7489(5) .6967(2) .8122(4) .0839 Uiso 1.0000 H251 1.6622(6) .7207(2) .7195(4) .0742 Uiso 1.0000 H271 1.4411(6) .6046(3) .8525(4) .0833 Uiso 1.0000 H281 1.3877(6) .6206(3) .9582(4) .0897 Uiso 1.0000 H282 1.4620(6) .6579(3) .9581(4) .0897 Uiso 1.0000 H283 1.3685(6) .6573(3) .9099(4) .0897 Uiso 1.0000 H291 1.5210(7) .5710(3) .9421(5) .1272 Uiso 1.0000 H292 1.6042(7) .6050(3) .9418(5) .1272 Uiso 1.0000 H293 1.5924(7) .5748(3) .8823(5) .1272 Uiso 1.0000 H301 1.4034(6) .7136(2) .6897(4) .0668 Uiso 1.0000 H311 1.4654(9) .7596(3) .6171(5) .1353 Uiso 1.0000 H312 1.4946(9) .7714(3) .6896(5) .1353 Uiso 1.0000 H313 1.5739(9) .7504(3) .6449(5) .1353 Uiso 1.0000 H321 1.4392(7) .6880(3) .5830(4) .1127 Uiso 1.0000 H322 1.5443(7) .6744(3) .6117(4) .1127 Uiso 1.0000 H323 1.4461(7) .6530(3) .6355(4) .1127 Uiso 1.0000 H431 1.0414(7) .7807(2) .4803(4) .0894 Uiso 1.0000 H441 .8919(7) .7438(3) .4803(4) .0837 Uiso 1.0000 H451 .8677(5) .6937(2) .5597(4) .0830 Uiso 1.0000 H471 1.2242(7) .7778(3) .6071(5) .0957 Uiso 1.0000 H481 1.2460(9) .8394(3) .5550(6) .1611 Uiso 1.0000 H482 1.1371(9) .8350(3) .5818(6) .1611 Uiso 1.0000 H483 1.1569(9) .8272(3) .5073(6) .1611 Uiso 1.0000 H491 1.3368(8) .7803(3) .5269(6) .1548 Uiso 1.0000 H492 1.2532(8) .7634(3) .4787(6) .1548 Uiso 1.0000 H493 1.2942(8) .7360(3) .5366(6) .1548 Uiso 1.0000 H501 1.0463(5) .6590(2) .6741(3) .0533 Uiso 1.0000 H511 .9057(6) .6679(3) .7449(4) .0865 Uiso 1.0000 H512 .9568(6) .7101(3) .7303(4) .0865 Uiso 1.0000 H513 .8573(6) .6976(3) .6927(4) .0865 Uiso 1.0000 H521 .9168(6) .6119(2) .6703(4) .0962 Uiso 1.0000 H522 .8650(6) .6375(2) .6139(4) .0962 Uiso 1.0000 H523 .9689(6) .6163(2) .6024(4) .0962 Uiso 1.0000 H611 1.3882(5) .7334(2) .8280(3) .0714 Uiso 1.0000 H621 1.4206(6) .7986(3) .8680(4) .0806 Uiso 1.0000 H631 1.3189(7) .8533(3) .8355(4) .0982 Uiso 1.0000 H641 1.1773(7) .8397(2) .7688(4) .0920 Uiso 1.0000 H651 1.1508(6) .7739(2) .7284(4) .0707 Uiso 1.0000 H711 1.3257(5) .5869(2) .7262(3) .0571 Uiso 1.0000 H721 1.3343(5) .5264(2) .6659(4) .0645 Uiso 1.0000 H731 1.2649(5) .5254(2) .5596(3) .0639 Uiso 1.0000 H741 1.1818(5) .5840(2) .5189(3) .0670 Uiso 1.0000 H751 1.1721(5) .6413(2) .5850(3) .0526 Uiso 1.0000 Zr101 1.68641(4) .43762(2) .73107(3) .0297 Uani 1.0000 N101 1.7758(3) .42510(10) .6658(2) .0335 Uani 1.0000 N102 1.5467(3) .4320(2) .6780(2) .0364 Uani 1.0000 N103 1.7464(4) .4543(2) .8251(3) .0420 Uani 1.0000 N104 1.6709(4) .51000(10) .7194(2) .0353 Uani 1.0000 N105 1.6459(4) .3727(2) .7800(3) .0378 Uani 1.0000 C101 1.8530(4) .4136(2) .6249(3) .0268 Uani 1.0000 C102 1.9230(4) .4434(2) .6019(3) .0285 Uani 1.0000 C103 2.0023(4) .4303(2) .5644(3) .0383 Uani 1.0000 C104 2.0147(5) .3905(2) .5468(3) .0422 Uani 1.0000 C105 1.9452(5) .3614(2) .5660(3) .0375 Uani 1.0000 C106 1.8649(4) .3720(2) .6057(3) .0352 Uani 1.0000 C107 1.9066(4) .4883(2) .6192(3) .0337 Uani 1.0000 C108 1.8200(4) .5065(2) .5781(3) .0412 Uani 1.0000 C109 2.0010(5) .5148(2) .6125(4) .0479 Uani 1.0000 C110 1.7863(5) .3417(2) .6244(4) .0404 Uani 1.0000 C111 1.8267(6) .2985(2) .6350(4) .0784 Uani 1.0000 C112 1.7024(6) .3412(2) .5727(4) .0715 Uani 1.0000 C121 1.4414(4) .4342(2) .6785(3) .0318 Uani 1.0000 C122 1.3819(5) .4263(2) .6210(3) .0397 Uani 1.0000 C123 1.2784(5) .4313(2) .6246(4) .0518 Uani 1.0000 C124 1.2325(5) .4420(2) .6814(4) .0551 Uani 1.0000 C125 1.2879(5) .4481(2) .7372(4) .0496 Uani 1.0000 C126 1.3933(4) .4443(2) .7371(3) .0371 Uani 1.0000 C127 1.4314(6) .4131(3) .5598(4) .0589 Uani 1.0000 C128 1.4668(8) .4469(3) .5200(5) .1033 Uani 1.0000 C129 1.3601(7) .3861(4) .5154(5) .1096 Uani 1.0000 C130 1.4506(5) .4512(2) .8011(3) .0455 Uani 1.0000 C131 1.4209(6) .4185(2) .8535(4) .0634 Uani 1.0000 C132 1.4426(6) .4934(2) .8297(4) .0677 Uani 1.0000 C141 1.8214(5) .4499(2) .8733(3) .0512 Uani 1.0000 C1421 1.9080(7) .4255(3) .8650(10) .067(2) Uiso .5000 C1422 1.8969(7) .4201(3) .8640(10) .067(2) Uiso .5000 C1431 1.9880(10) .4259(5) .9123(9) .087(4) Uiso .5000 C1432 1.964(2) .4099(5) .9167(9) .087(4) Uiso .5000 C1441 1.9900(10) .4560(5) .9630(10) .129(6) Uiso .5000 C1442 1.949(2) .4237(5) .9820(10) .129(6) Uiso .5000 C1451 1.8980(10) .4771(4) .9750(10) .093(4) Uiso .5000 C1452 1.8870(10) .4595(5) .9830(10) .093(4) Uiso .5000 C1461 1.8090(10) .4698(5) .9347(6) .073(3) Uiso .5000 C1462 1.8220(10) .4743(4) .9313(6) .073(3) Uiso .5000 C147 1.9178(6) .3992(2) .8035(4) .0616 Uani 1.0000 C148 2.0012(6) .4160(3) .7629(4) .0928 Uani 1.0000 C149 1.9385(8) .3543(3) .8142(5) .0931 Uani 1.0000 C150 1.7264(6) .4984(3) .9487(4) .0656 Uani 1.0000 C151 1.6434(7) .4718(3) .9757(4) .0988 Uani 1.0000 C152 1.7473(7) .5320(3) 1.0010(4) .0949 Uani 1.0000 C161 1.5960(5) .5275(2) .6829(3) .0434 Uani 1.0000 C162 1.5857(6) .5688(2) .6774(4) .0536 Uani 1.0000 C163 1.6536(6) .5947(2) .7095(4) .0488 Uani 1.0000 C164 1.7318(5) .5770(2) .7453(4) .0472 Uani 1.0000 C165 1.7364(4) .5348(2) .7487(3) .0363 Uani 1.0000 C171 1.6706(5) .3644(2) .8429(4) .0474 Uani 1.0000 C172 1.6426(6) .3280(3) .8720(4) .0646 Uani 1.0000 C173 1.5883(7) .2995(3) .8370(5) .0669 Uani 1.0000 C174 1.5645(6) .3081(2) .7724(5) .0560 Uani 1.0000 C175 1.5936(5) .3450(2) .7467(4) .0483 Uani 1.0000 H102 1.5634(3) .4253(2) .6337(2) .0431 Uiso 1.0000 H103 1.7003(4) .4739(2) .8424(3) .0576 Uiso 1.0000 H1031 2.0498(4) .4503(2) .5501(3) .0520 Uiso 1.0000 H1041 2.0716(5) .3825(2) .5216(3) .0525 Uiso 1.0000 H1051 1.9520(5) .3333(2) .5527(3) .0507 Uiso 1.0000 H1071 1.8894(4) .4880(2) .6647(3) .0428 Uiso 1.0000 H1081 1.8110(4) .5347(2) .5900(3) .0549 Uiso 1.0000 H1082 1.8367(4) .5048(2) .5326(3) .0549 Uiso 1.0000 H1083 1.7589(4) .4917(2) .5854(3) .0549 Uiso 1.0000 H1091 1.9861(5) .5425(2) .6247(4) .0587 Uiso 1.0000 H1092 2.0541(5) .5044(2) .6405(4) .0587 Uiso 1.0000 H1093 2.0217(5) .5141(2) .5677(4) .0587 Uiso 1.0000 H1101 1.7630(5) .3506(2) .6662(4) .0523 Uiso 1.0000 H1111 1.7737(6) .2804(2) .6476(4) .0998 Uiso 1.0000 H1112 1.8784(6) .2987(2) .6687(4) .0998 Uiso 1.0000 H1113 1.8544(6) .2893(2) .5945(4) .0998 Uiso 1.0000 H1121 1.6517(6) .3218(2) .5845(4) .0961 Uiso 1.0000 H1122 1.6726(6) .3679(2) .5679(4) .0961 Uiso 1.0000 H1123 1.7313(6) .3332(2) .5319(4) .0961 Uiso 1.0000 H1231 1.2377(5) .4264(2) .5859(4) .0671 Uiso 1.0000 H1241 1.1607(5) .4450(2) .6824(4) .0701 Uiso 1.0000 H1251 1.2560(5) .4559(2) .7771(4) .0525 Uiso 1.0000 H1271 1.4887(6) .3972(3) .5735(4) .0855 Uiso 1.0000 H1281 1.4988(8) .4371(3) .4813(5) .1205 Uiso 1.0000 H1282 1.5140(8) .4626(3) .5459(5) .1205 Uiso 1.0000 H1283 1.4104(8) .4637(3) .5077(5) .1205 Uiso 1.0000 H1291 1.3932(7) .3771(4) .4766(5) .1409 Uiso 1.0000 H1292 1.3391(7) .3627(4) .5402(5) .1409 Uiso 1.0000 H1293 1.3023(7) .4022(4) .5032(5) .1409 Uiso 1.0000 H1301 1.5207(5) .4493(2) .7913(3) .0586 Uiso 1.0000 H1311 1.4580(6) .4226(2) .8939(4) .0940 Uiso 1.0000 H1312 1.3502(6) .4211(2) .8612(4) .0940 Uiso 1.0000 H1313 1.4345(6) .3917(2) .8367(4) .0940 Uiso 1.0000 H1321 1.4818(6) .4960(2) .8696(4) .0924 Uiso 1.0000 H1322 1.4650(6) .5131(2) .7983(4) .0924 Uiso 1.0000 H1323 1.3730(6) .4981(2) .8386(4) .0924 Uiso 1.0000 H1431 2.0400(10) .4056(5) .9112(9) .1024 Uiso .5000 H1432 2.021(2) .3928(5) .9094(9) .1024 Uiso .5000 H1441 2.0500(10) .4633(5) .9860(10) .1742 Uiso .5000 H1442 1.979(2) .4111(5) 1.0200(10) .1742 Uiso .5000 H1451 1.8950(10) .4967(4) 1.0100(10) .1185 Uiso .5000 H1452 1.8870(10) .4747(5) 1.0230(10) .1185 Uiso .5000 H1471 1.8534(6) .4030(2) .7821(4) .0784 Uiso 1.0000 H1481 2.0064(6) .4002(3) .7234(4) .1161 Uiso 1.0000 H1482 2.0627(6) .4138(3) .7882(4) .1161 Uiso 1.0000 H1483 1.9891(6) .4441(3) .7519(4) .1161 Uiso 1.0000 H1491 1.9447(8) .3411(3) .7723(5) .1301 Uiso 1.0000 H1492 2.0000(8) .3510(3) .8392(5) .1301 Uiso 1.0000 H1493 1.8842(8) .3421(3) .8374(5) .1301 Uiso 1.0000 H1501 1.7056(6) .5112(3) .9082(4) .0964 Uiso 1.0000 H1511 1.5849(7) .4878(3) .9850(4) .1112 Uiso 1.0000 H1512 1.6682(7) .4591(3) 1.0153(4) .1112 Uiso 1.0000 H1513 1.6259(7) .4510(3) .9441(4) .1112 Uiso 1.0000 H1521 1.6886(7) .5483(3) 1.0089(4) .1270 Uiso 1.0000 H1522 1.8002(7) .5493(3) .9858(4) .1270 Uiso 1.0000 H1523 1.7686(7) .5188(3) 1.0410(4) .1270 Uiso 1.0000 H1611 1.5494(5) .5099(2) .6599(3) .0548 Uiso 1.0000 H1621 1.5305(6) .5800(2) .6520(4) .0656 Uiso 1.0000 H1631 1.6474(6) .6239(2) .7058(4) .0731 Uiso 1.0000 H1641 1.7808(5) .5937(2) .7681(4) .0681 Uiso 1.0000 H1651 1.7904(4) .5226(2) .7738(3) .0527 Uiso 1.0000 H1711 1.7055(5) .3848(2) .8684(4) .0651 Uiso 1.0000 H1721 1.6635(6) .3221(3) .9164(4) .0917 Uiso 1.0000 H1731 1.5667(7) .2746(3) .8575(5) .0946 Uiso 1.0000 H1741 1.5279(6) .2883(2) .7465(5) .0909 Uiso 1.0000 H1751 1.5757(5) .3512(2) .7019(4) .0646 Uiso 1.0000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zr1 .0355(3) .0346(3) .0375(3) .0045(3) .0027(3) -.0016(3) N1 .044(3) .048(3) .036(3) .004(3) .006(3) .003(3) N3 .051(3) .041(3) .047(4) -.009(3) -.005(3) .011(3) N2 .048(3) .037(3) .065(4) .003(3) .002(3) -.002(3) N4 .040(3) .041(3) .046(3) .007(3) .005(3) -.003(3) N5 .037(3) .034(3) .037(3) .007(2) .010(2) -.002(2) C1 .044(4) .039(4) .051(4) .002(3) .004(3) .001(3) C2 .040(4) .050(5) .052(5) .009(3) -.004(3) .014(4) C3 .062(5) .058(5) .071(6) -.005(4) .005(4) .013(4) C4 .059(5) .088(7) .075(6) .008(5) .031(5) .015(5) C5 .057(5) .066(6) .092(7) .023(4) .038(5) .002(5) C6 .054(5) .055(5) .066(5) .009(4) .014(4) -.002(4) C7 .046(4) .051(5) .080(6) .003(4) .002(4) .010(4) C8 .115(8) .057(6) .101(8) -.035(5) .028(6) -.020(5) C9 .069(5) .067(6) .097(7) .007(5) .025(5) .001(5) C10 .078(6) .064(6) .065(6) .020(5) .032(5) -.007(5) C11 .095(7) .087(7) .093(8) -.003(6) .010(6) -.039(6) C12 .126(9) .043(5) .128(9) .017(5) .034(7) -.017(5) C21 .028(3) .037(4) .055(4) .002(3) .002(3) -.021(3) C22 .047(4) .041(4) .050(5) .001(3) -.002(3) -.022(4) C23 .050(5) .063(5) .062(5) .016(4) -.018(4) -.019(4) C24 .038(4) .061(6) .082(6) -.001(4) .002(4) -.025(5) C25 .055(5) .048(5) .076(6) -.011(4) .031(4) -.016(4) C26 .046(4) .044(4) .064(5) .010(3) .010(4) -.012(4) C27 .049(5) .084(6) .056(5) .007(4) -.003(4) .001(5) C28 .090(6) .076(6) .060(6) -.011(5) .016(5) .006(5) C29 .089(7) .074(7) .140(10) .012(6) -.019(7) .008(7) C30 .063(5) .040(4) .065(5) .002(4) .012(4) -.004(4) C31 .170(10) .062(7) .140(10) -.034(7) -.018(9) .037(7) C32 .133(8) .063(6) .071(6) .036(6) -.001(6) -.013(5) C41 .055(4) .028(4) .043(4) .012(3) -.002(3) -.012(3) C42 .062(5) .050(5) .048(5) .011(4) -.001(4) .002(4) C43 .092(7) .050(5) .064(6) .027(5) .000(5) .014(4) C44 .081(6) .068(6) .056(5) .037(5) -.026(5) -.009(5) C45 .056(5) .052(5) .060(5) .022(4) .001(4) -.006(4) C46 .046(4) .043(4) .043(4) .009(3) .003(3) -.012(3) C47 .098(7) .072(7) .095(8) .025(6) .018(6) .039(6) C48 .150(10) .066(8) .200(10) -.010(8) .019(9) -.008(9) C49 .109(9) .120(10) .140(10) -.038(8) .020(8) -.003(8) C50 .052(4) .042(4) .049(4) .012(3) .016(3) -.005(3) C51 .075(6) .082(7) .055(5) .019(5) .003(4) -.005(5) C52 .078(6) .067(6) .072(6) -.007(5) .010(5) -.015(5) C61 .054(4) .048(5) .055(5) -.005(4) -.010(4) -.018(4) C62 .063(5) .066(6) .062(5) -.003(4) .002(4) -.018(5) C63 .103(7) .043(5) .081(7) -.015(5) .004(5) -.006(5) C64 .095(7) .041(5) .088(7) .020(5) .005(5) -.008(5) C65 .066(5) .051(5) .059(5) .014(4) .009(4) -.004(4) C71 .049(4) .053(5) .036(4) .003(3) -.013(3) -.005(3) C72 .047(4) .040(4) .063(5) .009(3) -.005(4) -.003(4) C73 .046(4) .050(5) .052(5) -.011(3) .000(3) -.016(4) C74 .041(4) .055(5) .039(4) .009(3) -.004(3) -.008(4) C75 .048(4) .044(4) .029(4) .008(3) -.001(3) -.001(3) Zr101 .0279(3) .0288(3) .0353(3) .0001(3) .0086(2) .0013(3) N101 .037(3) .031(3) .040(3) -.006(2) .014(2) -.002(2) N102 .043(3) .037(3) .034(3) -.002(2) .011(2) -.005(2) N103 .053(3) .031(3) .047(4) .004(3) .002(3) .002(3) N104 .034(3) .033(3) .041(3) .005(2) .003(2) .001(3) N105 .048(3) .029(3) .044(4) -.007(3) .009(3) .008(3) C101 .027(3) .041(4) .018(3) .000(3) .002(2) -.002(3) C102 .029(3) .025(3) .032(3) -.002(3) .001(2) .003(3) C103 .032(3) .048(4) .039(4) .002(3) .008(3) .003(3) C104 .036(4) .058(5) .040(4) .012(3) .005(3) -.003(3) C105 .048(4) .033(4) .040(4) .008(3) .011(3) -.007(3) C106 .031(3) .043(4) .037(4) .009(3) .005(3) -.007(3) C107 .032(3) .026(3) .048(4) -.007(3) .003(3) .003(3) C108 .041(4) .027(4) .066(5) .004(3) .010(3) .000(3) C109 .061(5) .027(4) .069(5) -.002(3) .009(4) .000(4) C110 .050(4) .021(3) .068(5) .002(3) .017(4) .000(3) C111 .087(7) .057(6) .101(8) -.015(5) .009(5) -.003(5) C112 .063(6) .062(6) .119(8) -.029(5) .006(5) .007(5) C121 .030(3) .027(3) .045(4) .008(3) .006(3) .003(3) C122 .041(4) .032(4) .049(4) .004(3) -.003(3) -.006(3) C123 .042(4) .046(5) .074(6) .000(3) -.005(4) .008(4) C124 .038(4) .053(5) .086(6) .001(4) .007(4) .007(5) C125 .043(4) .045(5) .068(5) .010(3) .011(4) -.003(4) C126 .037(3) .033(4) .043(4) .001(3) .005(3) .005(3) C127 .051(5) .090(6) .047(5) .009(4) -.007(4) -.005(5) C128 .150(10) .120(10) .086(8) -.018(8) .051(7) .017(7) C129 .107(9) .170(10) .087(8) -.010(8) .002(7) -.052(8) C130 .032(4) .061(5) .049(4) .002(3) .006(3) -.002(4) C131 .074(6) .081(6) .053(5) .013(5) .027(4) .003(4) C132 .074(6) .075(6) .058(5) .005(5) .002(4) -.011(5) C141 .063(5) .058(5) .038(4) .005(4) .001(3) .007(4) C147 .069(6) .054(5) .069(6) .016(4) .000(4) .009(4) C148 .090(7) .103(8) .089(8) -.008(6) -.014(6) -.007(6) C149 .124(9) .055(6) .160(10) .041(6) .011(8) -.006(7) C150 .082(6) .103(7) .037(5) .026(6) -.001(4) -.007(5) C151 .100(8) .119(9) .084(7) -.011(7) .014(6) .004(7) C152 .119(9) .132(9) .056(6) .007(7) .004(6) -.013(6) C161 .057(4) .034(4) .043(4) -.002(3) .004(3) .001(3) C162 .066(5) .038(5) .064(5) .008(4) .002(4) .003(4) C163 .075(6) .026(4) .074(6) .013(4) .026(4) -.001(4) C164 .051(4) .034(4) .063(5) .008(3) -.004(4) -.002(4) C165 .032(3) .027(3) .060(5) .007(3) -.002(3) -.005(3) C171 .061(5) .043(4) .053(5) -.011(4) .023(4) .004(4) C172 .077(6) .076(6) .050(5) -.003(5) .005(4) .017(5) C173 .092(7) .056(6) .091(7) -.033(5) .028(6) .010(5) C174 .096(7) .042(5) .086(7) -.040(4) .011(5) .014(5) C175 .053(4) .046(4) .050(5) -.012(3) .000(3) .000(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zr1 N1 . . 1.853(5) yes Zr1 N3 . . 2.134(5) yes Zr1 N2 . . 2.128(6) yes Zr1 N4 . . 2.423(5) yes Zr1 N5 . . 2.390(5) yes N1 C1 .. . 1.386(8) no N3 C41 . . 1.403(8) no N2 C21 . . 1.417(7) no N4 C61 . . 1.356(8) no N4 C65 . . 1.345(8) no N5 C71 . . 1.331(8) no N5 C75 . . 1.356(7) no C1 C2 . . 1.415(9) no C1 C6 . . 1.418(9) no C2 C3 . . 1.406(9) no C2 C7 . . 1.481(9) no C3 C4 . . 1.390(10) no C4 C5 . . 1.370(10) no C5 C6 . . 1.387(9) no C6 C10 . . 1.500(10) no C7 C8 . . 1.560(10) no C7 C9 . . 1.507(9) no C10 C11 . . 1.470(10) no C10 C12 . . 1.520(10) no C21 C22 . . 1.402(9) no C21 C26 . . 1.419(9) no C22 C23 . . 1.386(9) no C22 C27 . . 1.510(10) no C23 C24 . . 1.360(10) no C24 C25 . . 1.370(10) no C25 C26 . . 1.390(9) no C26 C30 . . 1.530(10) no C27 C28 . . 1.510(10) no C27 C29 . . 1.530(10) no C30 C31 . . 1.500(10) no C30 C32 . . 1.530(10) no C41 C42 . . 1.424(9) no C41 C46 . . 1.403(9) no C42 C43 . . 1.400(10) no C42 C47 . . 1.500(10) no C43 C44 . . 1.380(10) no C44 C45 . . 1.380(10) no C45 C46 . . 1.362(9) no C46 C50 . . 1.514(9) no C47 C48 . . 1.470(10) no C47 C49 . . 1.450(10) no C50 C51 . . 1.518(8) no C50 C52 . . 1.498(9) no C61 C62 . . 1.370(10) no C62 C63 . . 1.360(10) no C63 C64 . . 1.370(10) no C64 C65 . . 1.380(10) no C71 C72 . . 1.386(9) no C72 C73 . . 1.364(9) no C73 C74 . . 1.376(9) no C74 C75 . . 1.362(8) no Zr101 N101 . . 1.850(4) yes Zr101 N102 . . 2.137(5) yes Zr101 N103 . . 2.130(5) yes Zr101 N104 . . 2.387(5) yes Zr101 N105 . . 2.409(5) yes N101 C101 . . 1.390(6) no N102 C121 . . 1.403(7) no N103 C141 . . 1.393(8) no N104 C161 . . 1.355(8) no N104 C165 . . 1.322(7) no N105 C171 . . 1.344(8) no N105 C175 . . 1.322(8) no C101 C102 . . 1.433(7) no C101 C106 . . 1.425(8) no C102 C103 . . 1.384(7) no C102 C107 . . 1.525(8) no C103 C104 . . 1.361(9) no C104 C105 . . 1.391(8) no C105 C106 . . 1.398(8) no C106 C110 . . 1.495(8) no C107 C108 . . 1.530(8) no C107 C109 . . 1.533(8) no C110 C111 . . 1.523(9) no C110 C112 . . 1.520(10) no C121 C122 . . 1.422(8) no C121 C126 . . 1.407(8) no C122 C123 . . 1.390(8) no C122 C127 . . 1.486(9) no C123 C124 . . 1.366(9) no C124 C125 . . 1.356(9) no C125 C126 . . 1.407(8) no C126 C130 . . 1.514(8) no C127 C128 . . 1.450(10) no C127 C129 . . 1.570(10) no C130 C131 . . 1.566(9) no C130 C132 . . 1.502(9) no C141 C1421 . . 1.413(9) no C141 C1422 . . 1.413(9) no C141 C1461 . . 1.423(9) no C141 C1462 . . 1.426(9) no C1421 C1431 . . 1.416(9) no C1421 C147 . . 1.53(2) no C1422 C1432 . . 1.416(9) no C1422 C147 . . 1.45(2) no C1431 C1441 . . 1.423(9) no C1432 C1442 . . 1.417(9) no C1441 C1451 . . 1.423(9) no C1442 C1452 . . 1.429(9) no C1451 C1461 . . 1.440(9) no C1452 C1462 . . 1.438(9) no C1461 C150 . . 1.48(2) no C1462 C150 . . 1.54(2) no C147 C148 . . 1.500(10) no C147 C149 . . 1.510(10) no C150 C151 . . 1.520(10) no C150 C152 . . 1.550(10) no C161 C162 . . 1.363(9) no C162 C163 . . 1.390(10) no C163 C164 . . 1.384(9) no C164 C165 . . 1.382(8) no C171 C172 . . 1.383(9) no C172 C173 . . 1.370(10) no C173 C174 . . 1.380(10) no C174 C175 . . 1.375(9) no